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- ChemComp-0EO: (2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylpropan-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0EO
NameName: (2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexanoyl]amino]
Synonyms: PD125754

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • AC1L9HSO (PubChem)
  • BOC-FOG-CHS-LEU (PubChem)
  • PD125754 (PDB)
Annotation
  • Function: oligopeptide renin inhibitor / Info source: PubMed: 1525155
  • Function: inhibitor of ENDOTHIAPEPSIN, EC: 3.4.23.22EC: inhibitor of ENDOTHIAPEPSIN, EC: 3.4.23.22 / Info source: PubMed: 1525155
External info
FamilyP3-P2 hydroxyethylene analogue containing inhibitor

(6R,7S,12R,13R,17R)-6-benzyl-12-(cyclohexylmethyl)-7,13-dihydroxy-2,2-dimethyl-17-(2-methylpropyl)- 4,10,15-trioxo-3-oxa-5,11,16-triazaoctadecan-18-oic acid

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Chemical information

Composition
Formula: C34H55N3O8 / Number of atoms: 100 / Formula weight: 633.816 / Formal charge: 0
Others

1eed

BOC

FOG

CHS

LEU

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0EO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1EED / Model coordinates details: not provided / Subcomponent: BOC, FOG, CHS, LEU
History
Create componentSep 14, 2008
Modify nameJul 15, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)C(NC(=O)CC(O)C(NC(=O)CCC(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)CC2CCCCC2)CC(C)C
CACTVS 3.370CC(C)C[CH](NC(=O)C[CH](O)[CH](CC1CCCCC1)NC(=O)CC[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C)C(O)=O
OpenEye OEToolkits 1.7.2CC(C)CC(C(=O)O)NC(=O)CC(C(CC1CCCCC1)NC(=O)CCC(C(Cc2ccccc2)NC(=O)OC(C)(C)C)O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(O)=O
OpenEye OEToolkits 1.7.2CC(C)C[C@@H](C(=O)O)NC(=O)C[C@@H]([C@H](CC1CCCCC1)NC(=O)CC[C@@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)O)O

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InChI

InChI 1.03InChI=1S/C34H55N3O8/c1-22(2)18-27(32(42)43)36-31(41)21-29(39)26(20-24-14-10-7-11-15-24)35-30(40)17-16-28(38)25(19-23-12-8-6-9-13-23)37-33(44)45-34(3,4)5/h6,8-9,12-13,22,24-29,38-39H,7,10-11,14-21H2,1-5H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t25-,26-,27-,28-,29-/m0/s1

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InChIKey

InChI 1.03UYUPAZNZXXOTIF-ZIUUJSQJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6S,7S,12S,13S,17S)-6-benzyl-12-(cyclohexylmethyl)-7,13-dihydroxy-2,2-dimethyl-17-(2-methylpropyl)-4,10,15-trioxo-3-oxa-5,11,16-triazaoctadecan-18-oic acid (non-preferred name)
OpenEye OEToolkits 1.7.2(2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexanoyl]amino]-3-oxidanyl-pentanoyl]amino]-4-methyl-pentanoic acid

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PDB entries

Showing all 1 items

PDB-1eed:
X-ray crystallographic analysis of inhibition of endothiapepsin by cyclohexyl renin inhibitors

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